ChemSpider 2D Image | 6-(phthalimidomethyl)-6,11-dihydro-5H-dibenz-[b,e]azepine | C23H18N2O2

6-(phthalimidomethyl)-6,11-dihydro-5H-dibenz-[b,e]azepine

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID8122239

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13438351 [Beilstein]
143878-20-0 [RN]
1H-Isoindole-1,3(2H)-dione, 2-[(6,11-dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]- [ACD/Index Name]
2-(6,11-Dihydro-5H-dibenzo[b,e]azepin-6-ylmethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(6,11-Dihydro-5H-dibenzo[b,e]azepin-6-ylmethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(6,11-Dihydro-5H-dibenzo[b,e]azépin-6-ylméthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(6,11-Dihydro-5H-dibenzo[b,e]azepin-6-ylmethyl)isoindole-1,3-dione [ACD/IUPAC Name]
2-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione
6-(phthalimidomethyl)-6,11-dihydro-5H-dibenz-[b,e]azepine
T C676 IM&T&J J1- CT56 BVNVJ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.8±24.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1182.96
    ACD/KOC (pH 5.5): 5469.22
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1214.65
    ACD/KOC (pH 7.4): 5615.75
    Polar Surface Area: 49 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 276.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 9.58E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0816
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3997
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2062  (months      )
   Biowin4 (Primary Survey Model) :   3.1595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4173
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6496
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.28E-008 Pa (9.58E-011 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  2.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3863 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.688E+004
      Log Koc:  4.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.675 (BCF = 473.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+010  hours   (8.32E+008 days)
    Half-Life from Model Lake : 2.178E+011  hours   (9.076E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00376         2.53         1000       
   Water     8.17            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.09            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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